Computational Catalysis (CHBE-0147)

Fall 2026 · CHBE 0147 · Tufts University · 3 credits · Undergraduate

Methods for calculating electronic structures of molecules, solids, and surfaces with applications to materials and catalysts design. Hands on experience with computational chemistry and materials modeling programs. Topics include electronic structure theories, energy minimization, geometry optimization, potential energy surfaces, vibrational analysis, rate theories, electron distributions and atomic charges, band structures in solids, kinetic modeling, periodic trends, scaling relations and volcano plots for rational catalyst design.

Course codes: CHBE-0147, CHBE 0147, CHBE0147, CHBE-147, CHBE 147, CHBE147

Course Discovery